2-[2-({[5-(dimethylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 415241
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H17N5O4/c1-23(2)16(24)15-4-3-12(27-15)10-21-18-20-8-6-13(22-18)14-9-11(17(25)26)5-7-19-14/h3-9H,10H2,1-2H3,(H,25,26)(H,20,21,22)
• InChIKey: UPIAYHFDNUYNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[5-(dimethylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[5-(dimethylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[({5-[(dimethylamino)carbonyl]-2-furyl}methyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6647773
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.84472275
• LogD (pH = 7.4): -2.284229
• Log P: 0.72993785
• 摩尔折射率: 98.1064 cm^3
• 极化性: 36.93186 Å^3
• 极化表面积: 121.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 121.45 Å^2